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Optimal parametrisation of the Pariser-Parr-Pople Model for benzene and biphenyl

Abstract:

We obtain a parametrisation of the Pariser-Parr-Pople model of the π-conjugated systems which is optimal for benzene, biphenyl and poly(para-phenylene). We first optimise agreement with experiment for a number of low-lying excitations of benzene, leading to a phenyl transfer integral of 2.539 eV, an on-site Coulomb energy of 10.06 eV and a relative error of 2.8%, compared with 7.4% using the standard values. We next optimise agreement for the long axis polarised optical transitions of bipheny...

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Authors


Bursill, RJ More by this author
Castleton, C More by this author
Barford, W More by this author
Journal:
Chemical Physics Letters
Volume:
294
Issue:
4-5
Pages:
305-313
Publication date:
1998-09-18
ISSN:
0009-2614
URN:
uuid:6893632d-1a79-43e9-85d2-bf42faa87699
Source identifiers:
326156
Local pid:
pubs:326156
Language:
English

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